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BDBM50511805

E3L058505
Internal ID: BDB058505
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058505/BDB058505.sdf
Basic Properties
Compound ID
E3L058505
Internal ID
BDB058505
Molecular formula
C31H36N2OS
Molecular weight
484.709000
Exact mass
484.254835
XLogP
7.7288
TPSA
37.2000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
BVHNMJOBQDMGFT-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2sc(CNCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1
Aliases
BDBM50511805 (preferred) 1-(5-(4-(tert-Butyl)phenyl)-4-(4-(furan-3-yl)phenyl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine (source_name) BDBM50511805 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511805 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511805 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155568100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2sc(CNCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058505/BDB058505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058505/BDB058505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058505/BDB058505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058505/BDB058505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058505/BDB058505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511805 IC50 5800 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1